data_PCOD6100188
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB18O30       PCOD6100188 R =  0.0098
Probable space group: P 3 1 2
;
_chemical_formula_sum  "Al B18 O30"
_cell_formula_units_Z    1
_cell_length_a         16.6747
_cell_length_b         16.6747
_cell_length_c          6.4857
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1561.71
_symmetry_space_group_name_H-M   "P 1"
_symmetry_Int_Tables_number  1
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al1      0.67142   0.33662   0.50424
B2      0.54728   0.17902  -0.17689
B3     -0.17448   0.36747  -0.17296
B4     -0.35794  -0.54213  -0.16305
B5     -0.17065  -0.54322   0.17430
B6     -0.36725   0.17753   0.17405
B7      0.54744   0.36984   0.17480
B8     -0.12220  -0.36966   0.16765
B9      0.37701   0.23727   0.15567
B10     -0.24078   0.12976   0.14839
B11      0.37307   0.12432  -0.15438
B12     -0.23216  -0.36937  -0.14024
B13     -0.13131   0.24014  -0.16250
B14     -0.13839   0.14715   0.48918
B15     -0.13944  -0.28590   0.50980
B16      0.29010   0.13772   0.49875
B17     -0.04522   0.05114   0.52329
B18     -0.04370  -0.09591   0.50389
B19      0.10164   0.05381   0.47673
O1      0.58138   0.34463   0.34035
O2      0.66320   0.24051   0.33274
O3      0.57605   0.24644   0.67400
O4      0.76731   0.42590   0.33482
O5      0.76130   0.32962   0.67143
O6      0.67857   0.43172   0.67801
O7      0.45341   0.11993  -0.15718
O8      0.60044   0.19745  -0.00229
O9     -0.12021   0.32749  -0.14489
O10     -0.19319   0.40478  -0.00333
O11     -0.31724  -0.44842  -0.12627
O12     -0.40031  -0.60228  -0.00222
O13     -0.11563  -0.44860   0.15797
O14     -0.32609   0.12404   0.15369
O15      0.45277   0.32534   0.15200
O16     -0.16715  -0.35421   0.00796
O17     -0.12539  -0.33512   0.35831
O18      0.36484   0.17862  -0.00543
O19      0.34251   0.19756   0.34485
O20     -0.18271   0.17600  -0.01350
O21     -0.20095   0.12866   0.33331
O22      0.33144   0.11824  -0.34131
O23     -0.20004  -0.33067  -0.33124
O24     -0.12860   0.20752  -0.35584
O25     -0.09456   0.09616   0.50347
O26     -0.08978  -0.19070   0.50567
O27      0.19590   0.10107   0.49869
O28     -0.08738  -0.04431   0.51824
O29      0.04973   0.09690   0.49851
O30      0.05132  -0.04183   0.48788
#
#_symmetry_space_group_name_H-M  P 3 1 2
#_symmetry_Int_Tables_number  149
#
#   Coordination Sequence :
#
# PCOD6100188 AlB18O30        R =  0.0098  149
#   5
#   1  6  6  3  3
#    6  12  11  15  24  26  36  54  74   0
#    3   9  16  17  19  28  39  52  71   0
#    3   6  12  18  21  28  39  51  71   0
#    3   6   9  16  28  32  38  58  68   0
#    3   4   8  15  26  40  50  54  58   0
#
#_framework_density   12.17
#
